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Chemical ID: 6477840
Chemical ID:
6477840
Name [?]:
None
SMILES [?]:
CC(C)(C)c1c2c(no1)-c3ccccc3C2=O
InChi [?]:
InChI=1/C14H13NO2/c1-14(2,3)13-10-11(15-17-13)8-6-4-5-7-9(8)12(10)16/h4-7H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,13,11,14,10,15,6,7,16,5,2,8,17,9/E:(1,2,3)/rA:17nCCCCCCCNOCCCCCCCO/rB:s1;s2;s2;s2;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s6s15;d16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.77069 |
Area: | 390.911 |
Solvation: | -2.00209 |
Coulombic: | -13.6756 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 227.259 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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